Detailed information for compound 1394489

Basic information

Technical information
  • TDR Targets ID: 1394489
  • Name: N-(3-acetamidophenyl)-2-(1,3,7-trimethyl-2,6- dioxopurin-8-yl)sulfanylacetamide
  • MW: 416.454 | Formula: C18H20N6O4S
  • H donors: 2 H acceptors: 5 LogP: 0.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)NC(=O)C)CSc1nc2c(n1C)c(=O)n(c(=O)n2C)C
  • InChi: 1S/C18H20N6O4S/c1-10(25)19-11-6-5-7-12(8-11)20-13(26)9-29-17-21-15-14(22(17)2)16(27)24(4)18(28)23(15)3/h5-8H,9H2,1-4H3,(H,19,25)(H,20,26)
  • InChiKey: SQJMZWXVMZPGPJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-acetamidophenyl)-2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanyl-acetamide
  • N-(3-acetamidophenyl)-2-[(1,3,7-trimethyl-2,6-dioxo-8-purinyl)thio]acetamide
  • N-(3-acetamidophenyl)-2-[(2,6-diketo-1,3,7-trimethyl-purin-8-yl)thio]acetamide
  • N-(3-acetamidophenyl)-2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanyl-ethanamide
  • ASN 04373673
  • Oprea1_694588
  • Oprea1_264020

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0387 0.3326 0.5
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0387 0.3326 1
Mycobacterium tuberculosis Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase) 0.0307 0.1037 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0387 0.3326 1
Trichomonas vaginalis Sialidase-1 precursor, putative 0.062 1 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0387 0.3326 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0387 0.3326 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0387 0.3326 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0387 0.3326 1
Onchocerca volvulus 0.0271 0 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0387 0.3326 0.3326
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0387 0.3326 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0387 0.3326 0.3326
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0387 0.3326 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0387 0.3326 0.5
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0387 0.3326 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0271 0 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0387 0.3326 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0271 0 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0387 0.3326 0.5
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0387 0.3326 0.5
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0387 0.3326 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0052 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.3657 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: THP1 Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.881 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: V1B Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] ChEMBL. No reference
Potency (functional) 34.6491 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: RXFP2 Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] ChEMBL. No reference
Potency (functional) 34.6491 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: RXFP1 Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489043, AID492948] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.